3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile

C46H28FN5 — CID 138549590

About 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile

3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 138549590) has the molecular formula C46H28FN5 and a molecular weight of 669.76 g/mol. Its IUPAC name is 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 138549590
• Molecular Formula: C46H28FN5
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.23
• IUPAC Name: 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5F)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)c1
• InChI: InChI=1S/C46H28FN5/c47-41-20-9-7-18-37(41)36-25-23-35(28-40(36)46-50-44(31-13-3-1-4-14-31)49-45(51-46)32-15-5-2-6-16-32)52-42-21-10-8-19-38(42)39-24-22-34(27-43(39)52)33-17-11-12-30(26-33)29-48/h1-28H
• InChIKey: BJFDFCYQOCXHBA-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile?

The IUPAC name of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile (CID 138549590) is 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile.

What is the SMILES notation for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile?

The canonical SMILES for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5F)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)c1.

What is the InChIKey of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile?

The InChIKey is BJFDFCYQOCXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28FN5/c47-41-20-9-7-18-37(41)36-25-23-35(28-40(36)46-50-44(31-13-3-1-4-14-31)49-45(51-46)32-15-5-2-6-16-32)52-42-21-10-8-19-38(42)39-24-22-34(27-43(39)52)33-17-11-12-30(26-33)29-48/h1-28H.

What are the key properties of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile?

3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 669.76 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 138549590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).